ACCESSION: EA285207
RECORD_TITLE: Amisulpride; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2852
CH$NAME: Amisulpride
CH$NAME: 4-amino-5-esyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27N3O4S
CH$EXACT_MASS: 369.1722
CH$SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
CH$LINK: CAS 71675-85-9
CH$LINK: KEGG D07310
CH$LINK: PUBCHEM CID:2159
CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2074
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 370.1806
MS$FOCUSED_ION: PRECURSOR_M/Z 370.1795
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  54.0339 1 C3H4N+ 54.0338 0.64
  58.0651 1 C3H8N+ 58.0651 -0.79
  66.0338 1 C4H4N+ 66.0338 -0.24
  66.0464 1 C5H6+ 66.0464 0.43
  67.0418 1 C4H5N+ 67.0417 1.93
  78.0336 1 C5H4N+ 78.0338 -3.4
  82.995 1 C4H3S+ 82.995 -0.09
  84.0808 1 C5H10N+ 84.0808 0.53
  85.0106 1 C4H5S+ 85.0106 -0.91
  91.0416 1 C6H5N+ 91.0417 -0.56
  92.0495 1 C6H6N+ 92.0495 0.81
  93.0572 1 C6H7N+ 93.0573 -1.51
  94.0289 1 C5H4NO+ 94.0287 2.13
  94.0413 1 C6H6O+ 94.0413 -0.6
  95.0362 1 C5H5NO+ 95.0366 -3.63
  96.0446 1 C5H6NO+ 96.0444 1.66
  97.0523 1 C5H7NO+ 97.0522 1.18
  98.0965 1 C6H12N+ 98.0964 0.35
  107.0127 1 C6H3O2+ 107.0128 -0.24
  107.0366 1 C6H5NO+ 107.0366 -0.14
  107.9903 1 C5H2NS+ 107.9902 0.68
  108.0444 1 C6H6NO+ 108.0444 -0.19
  110.0058 1 C5H4NS+ 110.0059 -0.42
  112.0212 1 C5H6NS+ 112.0215 -3.54
  112.1121 1 C7H14N+ 112.1121 0.04
  113.0054 1 C5H5OS+ 113.0056 -0.99
  120.0443 1 C7H6NO+ 120.0444 -0.83
  121.0523 1 C7H7NO+ 121.0522 0.29
  122.006 1 C6H4NS+ 122.0059 0.85
  122.0362 1 C7H6O2+ 122.0362 -0.01
  124.0392 1 C6H6NO2+ 124.0393 -0.76
  124.9932 1 C5H3NOS+ 124.993 2.03
  132.008 1 C7H2NO2+ 132.008 0.27
  136.0386 1 C7H6NO2+ 136.0393 -4.96
  138.0007 1 C6H4NOS+ 138.0008 -0.81
  138.0187 1 C6H4NO3+ 138.0186 0.8
  140.0166 1 C6H6NOS+ 140.0165 1.06
  147.0314 1 C8H5NO2+ 147.0315 -0.27
  149.0471 1 H11N3O4S+ 149.0465 4.44
  150.001 1 C7H4NOS+ 150.0008 1.39
  150.0553 1 C8H8NO2+ 150.055 2.57
  152.0335 1 C7H6NO3+ 152.0342 -4.73
  163.0269 1 C8H5NO3+ 163.0264 3.41
  168.0114 1 C7H6NO2S+ 168.0114 0.44
  177.9957 1 C8H4NO2S+ 177.9957 -0.37
  196.0063 1 C8H6NO3S+ 196.0063 0.05
  199.0296 1 C8H9NO3S+ 199.0298 -0.93
  242.0486 1 C10H12NO4S+ 242.0482 1.63
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  54.0339 16629.7 13
  58.0651 21770.3 17
  66.0338 17336.4 13
  66.0464 181528.5 144
  67.0418 16115.8 12
  78.0336 16295.3 12
  82.995 25456.6 20
  84.0808 166622.8 132
  85.0106 29710.9 23
  91.0416 21586 17
  92.0495 39479.6 31
  93.0572 66711.5 52
  94.0289 20130.9 15
  94.0413 27532.2 21
  95.0362 27413.6 21
  96.0446 48646.2 38
  97.0523 17500.9 13
  98.0965 35099.3 27
  107.0127 47659.2 37
  107.0366 29782.3 23
  107.9903 42374.5 33
  108.0444 67768.5 53
  110.0058 91738.2 72
  112.0212 15590.6 12
  112.1121 310401.2 246
  113.0054 24256.3 19
  120.0443 58309.1 46
  121.0523 101619.6 80
  122.006 18798 14
  122.0362 141139.3 111
  124.0392 50576.4 40
  124.9932 25288.1 20
  132.008 168453.3 133
  136.0386 29552.2 23
  138.0007 27850.3 22
  138.0187 67888.2 53
  140.0166 158678.1 125
  147.0314 316860.2 251
  149.0471 623839.1 494
  150.001 37327 29
  150.0553 55519.9 44
  152.0335 35517.4 28
  163.0269 18501.8 14
  168.0114 485153.1 384
  177.9957 185018.3 146
  196.0063 1259035 999
  199.0296 15171.3 12
  242.0486 96948.9 76
